trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate

C60H41N8Na3O11S3 — CID 136835531

About trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate

trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate (PubChem CID 136835531) has the molecular formula C60H41N8Na3O11S3 and a molecular weight of 1215.20 g/mol. Its IUPAC name is trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate.

Molecular Properties

• Compound Name: trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate
• PubChem CID: 136835531
• Molecular Formula: C60H41N8Na3O11S3
• Molecular Weight: 1215.20 g/mol
• Exact Mass: 1214.17
• IUPAC Name: trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate
• SMILES: C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc(C#CC#Cc2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)[O-])cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C60H44N8O11S3.3Na/c1-59-24-22-40-39-18-12-35(69)27-33(39)9-17-41(40)50(59)23-25-60(59,70)34-10-6-31(7-11-34)4-2-3-5-32-8-16-42-46(26-32)55-61-51(42)63-56-48-29-37(81(74,75)76)14-20-44(48)53(65-56)67-58-49-30-38(82(77,78)79)15-21-45(49)54(68-58)66-57-47-28-36(80(71,72)73)13-19-43(47)52(62-55)64-57;;;/h6-8,10-16,18-21,26-30,40-41,50,69-70H,9,17,22-25H2,1H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,61,62,63,64,65,66,67,68);;;/q;3*+1/p-3/t40-,41-,50+,59+,60-;;;/m1.../s1
• InChIKey: GZXFGYFLFVUGFV-RSBPVUSQSA-K
• XLogP: -0.84
• TPSA: 320.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.20
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?

The IUPAC name of trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate (CID 136835531) is trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate.

What is the SMILES notation for trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?

The canonical SMILES for trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate is C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc(C#CC#Cc2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)[O-])cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?

The InChIKey is GZXFGYFLFVUGFV-RSBPVUSQSA-K. The full InChI is InChI=1S/C60H44N8O11S3.3Na/c1-59-24-22-40-39-18-12-35(69)27-33(39)9-17-41(40)50(59)23-25-60(59,70)34-10-6-31(7-11-34)4-2-3-5-32-8-16-42-46(26-32)55-61-51(42)63-56-48-29-37(81(74,75)76)14-20-44(48)53(65-56)67-58-49-30-38(82(77,78)79)15-21-45(49)54(68-58)66-57-47-28-36(80(71,72)73)13-19-43(47)52(62-55)64-57;;;/h6-8,10-16,18-21,26-30,40-41,50,69-70H,9,17,22-25H2,1H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,61,62,63,64,65,66,67,68);;;/q;3*+1/p-3/t40-,41-,50+,59+,60-;;;/m1.../s1.

What are the key properties of trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?

trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate has a molecular weight of 1215.20 g/mol, XLogP of -0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;15-[4-[4-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxido-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]phenyl]buta-1,3-diynyl]-33-sulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate is sourced from PubChem (CID 136835531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).